![(2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid structure](/static/products/5314/5314-04-5.webp)
(2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid
TL;DR: (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid (CAS 5314-04-5) is a chemical compound with molecular formula C12H13NO3 and molecular weight 219.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4-(3,5-dimethylanilino)-4-oxobut-2-enoic acid
Also Known As: (E)-4-(3,5-dimethylanilino)-4-oxobut-2-enoic acid, (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid, BIM-0016870.P001, 4-(3,5-dimethylanilino)-4-oxobut-2-enoic acid, AB00080245-01
| Molecular Formula | C12H13NO3 |
|---|---|
| Molecular Weight | 219.09 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.08954 |
| Heavy Atoms | 16 |
| Complexity | 289.0 |
Chemical Identifiers
| CAS Number | 5314-04-5 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)NC(=O)/C=C/C(=O)O)C |
| InChIKey | RMPBFVIFASQTTQ-ONEGZZNKSA-N |
Product Overview
(2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid (CAS 5314-04-5), with molecular formula C12H13NO3 and molecular weight 219.09 g/mol. IUPAC: (E)-4-(3,5-dimethylanilino)-4-oxobut-2-enoic acid.
Chemical Property Profile of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid
Property Insights of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid. Following Lipinski's Rule of Five, (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid?
The CAS number of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid is 5314-04-5.
What is the molecular formula of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid?
The molecular formula of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid is C12H13NO3.
What is the molecular weight of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid?
The molecular weight of (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid is 219.09 g/mol.
Where can I buy (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid?
You can request a quote for (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for (2E)-3-[N-(3,5-dimethylphenyl)carbamoyl]prop-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.